2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(phenylmethyl)ethanamide

Systemtic Name: 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(phenylmethyl)ethanamide Openeye Name: N-benzyl-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(phenylmethyl)acetamide IUPAC Name: N-benzyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-benzyl-2-(4-tosyl-1,4-diazepan-1-ium-1-yl)acetamide Formula: C21H28N3O3S+ MolecularWeight: 402.53032

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)NCC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)NCC3=CC=CC=C3

InChI

InChI=1S/C21H27N3O3S/c1-18-8-10-20(11-9-18)28(26,27)24-13-5-12-23(14-15-24)17-21(25)22-16-19-6-3-2-4-7-19/h2-4,6-11H,5,12-17H2,1H3,(H,22,25)/p+1